14 projects
orto
A package to make life easier when performing Orca calculations.
xyz-py
A package for manipulating xyz files and chemical structures
ccfit2
CCFIT2 is a program for fitting AC and DC magnetisation data
extto
A package for extracting data from text files
Nimbus-Splash
A package to make life easier when using the University of Bath's cloud computing suite for Orca calculations.
spin-phonon-suite
A package for performing spin-phonon coupling calculations with openMOLCAS, VASP, and Gaussian
subto
A package to make life easier when submitting jobs to schedulers
angmom-suite
A package for working with phenomenological spin and angular momentum operators
gaussian-suite
A package for working with Gaussian input and output files
molcas-suite
A package for dealing with OpenMOLCAS input and output files
hpc-suite
A package for working with data on HPC platforms
atom-access
atom_access is a ray tracing package for addressing the steric hindrance of molecules
inorgqm
A package for working with phenomenological spin operators
molvis
A package for generating html scripts to visualise chemical structures using 3dmol.js
